(acetyloxy)(4-methoxy-3-nitrophenyl)methyl acetate

• ChemBase ID: 116886
• Molecular Formular: C12H13NO7
• Molecular Mass: 283.23412
• Monoisotopic Mass: 283.06920176
• SMILES: [N+](=O)(c1cc(C(OC(=O)C)OC(=O)C)ccc1OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])C(OC(=O)C)OC(=O)C
• InChI: InChI=1S/C12H13NO7/c1-7(14)19-12(20-8(2)15)9-4-5-11(18-3)10(6-9)13(16)17/h4-6,12H,1-3H3
• InChIKey: FYLSBODFVILKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)(4-methoxy-3-nitrophenyl)methyl acetate
• IUPAC Traditional name: (acetyloxy)(4-methoxy-3-nitrophenyl)methyl acetate
• Synonyms: (4-methoxy-3-nitrophenyl)methylene diacetate

Database IDs

• MDL Number: MFCD00697797
• PubChem SID: 162101941
• PubChem CID: 824269

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5062358
• LogD (pH = 7.4): 1.5062358
• Log P: 1.5062358
• Molar Refractivity: 65.9947 cm^3
• Polarizability: 25.646349 Å^3
• Polar Surface Area: 107.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.992

Product Information

• Purity: 95+%